Added QMCChem test dataset with 3 updates. Renamed files, added the Fortran program QMCChem_dataset_test.f90 to start testing the QMCChem dataset. Wrote and tested Fortran code to import the test dataset.

.gitignore

@@ -1,5 +1,7 @@
 *.o
 *.mod
-cppSherman-Morrison
+.vscode
-fSherman-Morrison
+cMaponiA3_test
-.vscode
+fMaponiA3_test
+QMCChem_dataset_test
+

Makefile

@@ -7,38 +7,47 @@ CXXFLAGS = -O0 #-debug full -traceback
 FFLAGS = -O0 #-debug full -traceback
 # ARCH = -xCORE-AVX2
 
-## Deps & objs for the C++ stuff
+## Deps & objs for C++ cMaponiA3_test
-cppDEPS = cppmain.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
+cMaponiA3_testDEP = cMaponiA3_test.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
-cppOBJ = cppmain.o SM_MaponiA3.o
+cMaponiA3_testOBJ = cMaponiA3_test.o SM_MaponiA3.o
 
-## Deps & objs for the Fortran stuff
+## Deps & objs for Fortran fMaponiA3_test
-fDEPS = fmain.f90 SM_MaponiA3_mod.f90
+fMaponiA3_testDEP = fMaponiA3_test.f90 SM_MaponiA3_mod.f90
-fOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fmain.o
+fMaponiA3_testOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fMaponiA3_test.o
-fLIBS = -lstdc++
+fMaponiA3_testLIB = -lstdc++
 
-## Compile recipes for C++ stuff
+## Deps & objs for Fortran QMCChem_dataset_test
-%.o: %.cpp $(cppDEPS)
+QMCChem_dataset_testDEP = QMCChem_dataset_test.f90 SM_MaponiA3_mod.f90
+QMCChem_dataset_testOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
+QMCChem_dataset_testLIB = -lstdc++
+
+## Compile recipes for C++ cMaponiA3_test
+%.o: %.cpp $(cMaponiA3_testDEP)
 	$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
 
-## Compile recepies for Fortran stuff
+## Compile recepies for Fortran fMaponiA3_test
-%.o: %.f90 $(fDEPS)
+%.o: %.f90 $(fMaponiA3_testDEP)
 	$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
 
 ## Build tagets
 .PHONY: all clean distclean
 
-all: cppSherman-Morrison fSherman-Morrison
+all: cMaponiA3_test fMaponiA3_test QMCChem_dataset_test
 
 clean:
 	@rm -vf *.o *.mod
 
 distclean: clean
-	@rm -vf cppSherman-Morrison fSherman-Morrison
+	@rm -vf cMaponiA3_test fMaponiA3_test QMCChem_dataset_test
 
 ## Linking the C++ example program
-cppSherman-Morrison: $(cppOBJ)
+cMaponiA3_test: $(cMaponiA3_testOBJ)
 	$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
 
 ## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
-fSherman-Morrison: $(fOBJ)
+fMaponiA3_test: $(fMaponiA3_testOBJ)
-	$(FC) $(ARCH) $(FFLAGS) $(fLIBS) -o $@ $^
+	$(FC) $(ARCH) $(FFLAGS) $(fMaponiA3_testLIB) -o $@ $^
+
+## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
+QMCChem_dataset_test: $(QMCChem_dataset_testOBJ)
+	$(FC) $(ARCH) $(FFLAGS) $(QMCChem_dataset_testLIB) -o $@ $^

QMCChem_dataset_test.f90

@@ -0,0 +1,48 @@
+program QMCChem_dataset_test
+    use Sherman_Morrison, only : MaponiA3
+    use, intrinsic :: iso_c_binding, only : c_int, c_double
+    implicit none
+
+    integer :: i, j !! Iterators
+    integer :: cycle_id, dim, n_updates
+    integer(c_int), dimension(:), allocatable :: Updates_index
+    real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates
+    character (len = 32) :: ignore
+
+    !! Start of reading the dataset from file
+    open(unit = 1000, file = "test.dataset.dat")
+    read(1000,*)
+    read(1000,*) ignore, cycle_id
+    read(1000,*) ignore, dim
+    read(1000,*) ignore,n_updates
+   
+    allocate(Updates_index(n_updates), S(dim,dim), &
+                S_inv(dim,dim), Updates(dim,n_updates))
+    
+    !! Read S and S_inv
+    read(1000,*)
+    do i=1,dim
+        do j=1,dim
+            read(1000,*) ignore, ignore, S(i,j), S_inv(i,j)
+        end do
+    end do
+
+    !! Read the updates Updates and Updates_index
+    do j=1,n_updates
+        read(1000,*) ignore, Updates_index(j)
+        do i=1,dim
+            read(1000,*) ignore, Updates(i,j)
+        end do
+    end do
+
+    read(1000,*) ignore
+    close(1000)
+    !! End of reading the dataset from file
+
+    !! Send S, S_inv and Updates to MaponiA3 algo
+    !
+
+    !! Test if computed S_inv is indeed the inverse of S
+
+    deallocate(S, S_inv, Updates, Updates_index)
+end program

SM_MaponiA3.cpp

@@ -92,10 +92,11 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
 }
 
 extern "C" {
-void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim,
+  void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim,
-                unsigned int *N_updates, double **linUpdates,
+                  unsigned int *N_updates, double **linUpdates,
-                unsigned int **Updates_index) {
+                  unsigned int **Updates_index) {
-  MaponiA3(*linSlater0, *linSlater_inv, *Dim, *N_updates, *linUpdates,
+                    MaponiA3(*linSlater0, *linSlater_inv, *Dim, 
-           *Updates_index);
+                             *N_updates, *linUpdates,
-}
+                             *Updates_index);
+  }
 }

Utils_mod.f90

@@ -0,0 +1,44 @@
+module Utils
+    implicit none
+
+    contains
+        subroutine Read_dataset(filename, cycle_id, dim, n_updates &
+                    S, S_inv, Updates_index, Updates)
+            
+            character (len = 64), intent(in) :: filename
+            
+            
+            !! Start of reading the dataset from file
+            open(unit = 1000, file = "test.dataset.dat")
+            read(1000,*)
+            read(1000,*) ignore, cycle_id
+            read(1000,*) ignore, dim
+            read(1000,*) ignore,n_updates
+        
+            allocate(Updates_index(n_updates), S(dim,dim), &
+                        S_inv(dim,dim), Updates(dim,n_updates))
+            
+            !! Read S and S_inv
+            read(1000,*)
+            do i=1,dim
+                do j=1,dim
+                    read(1000,*) ignore, ignore, S(i,j), S_inv(i,j)
+                end do
+            end do
+
+            !! Read the updates Updates and Updates_index
+            do j=1,n_updates
+                read(1000,*) ignore, Updates_index(j)
+                do i=1,dim
+                    read(1000,*) ignore, Updates(i,j)
+                end do
+            end do
+
+            read(1000,*) ignore
+            close(1000)
+            !! End of reading the dataset from file
+        end subroutine Read_dataset
+    end module Utils
+
+
+end module Sherman_Morrison